(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide

C15H18N4O2S — CID 94815064

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cs1
InChIInChI=1S/C15H18N4O2S/c1-11-17-12(10-22-11)4-5-15(20)18-13-7-16-19(8-13)9-14-3-2-6-21-14/h4-5,7-8,10,14H,2-3,6,9H2,1H3,(H,18,20)/b5-4+/t14-/m1/s1
InChIKeyTZANJUJECMKZKQ-ISZGNANSSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds5

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 94815064) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID94815064
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cs1
InChIInChI=1S/C15H18N4O2S/c1-11-17-12(10-22-11)4-5-15(20)18-13-7-16-19(8-13)9-14-3-2-6-21-14/h4-5,7-8,10,14H,2-3,6,9H2,1H3,(H,18,20)/b5-4+/t14-/m1/s1
InChIKeyTZANJUJECMKZKQ-ISZGNANSSA-N
XLogP2.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 95899324
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 129365474
(E)-3-(2-methoxyphenyl)-N-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 94801288
3,5-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 60544723
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
2,4-dimethyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1,3-thiazole-5-carboxamide
CID 121145254
4-(methylamino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 60842431
1-methoxy-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 75393767
2-(cyclopropylmethylamino)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 60867277
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 60782178

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide (CID 94815064) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is TZANJUJECMKZKQ-ISZGNANSSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11-17-12(10-22-11)4-5-15(20)18-13-7-16-19(8-13)9-14-3-2-6-21-14/h4-5,7-8,10,14H,2-3,6,9H2,1H3,(H,18,20)/b5-4+/t14-/m1/s1.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 318.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 94815064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).